5B2V

Crystal Structure of P450BM3 with N-perfluorohexanoyl-L-tryptophan

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-07-02
Detector	RIGAKU SATURN A200
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	58.881, 147.491, 64.247
Unit cell angles	90.00, 98.23, 90.00

Refinement procedure

Resolution	19.910 - 2.300
R-factor	0.2172
Rwork	0.215
R-free	0.25460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wsp
RMSD bond length	0.006
RMSD bond angle	0.935
Data scaling software	SCALEPACK
Phasing software	MOLREP (11.0.05)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.054	0.027	0.384
Number of reflections	42832
<I/σ(I)>	18.9
Completeness [%]	89.3	98.6	89.1
Redundancy	3.2	3.6	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.9	293	75mM Tris-HCl (pH7.9), 50uM N-perfluorohexanoyl L-tryptophan, 0.5% (v/v) dimethyl sulfoxide, 100mM MgCl, 10.0% (w/v) PEG 8000